potassium 2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-8-sulfonate

• ChemBase ID: 146034
• Molecular Formular: C12H5KO6S
• Molecular Mass: 316.3278
• Monoisotopic Mass: 315.94439056
• SMILES: c1cc2c(ccc3c2c(c1)C(=O)OC3=O)S(=O)(=O)[O-].[K+]
• Canonical SMILES: O=C1OC(=O)c2c3c1ccc(c3ccc2)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C12H6O6S.K/c13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11;/h1-5H,(H,15,16,17);/q;+1/p-1
• InChIKey: WOHXJVJXAWXEQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,4-dioxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-8-sulfonate
• IUPAC Traditional name: potassium 2,4-dioxo-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-8-sulfonate
• Synonyms: 4-Sulfo-1,8-naphthalic anhydride potassium salt; 4-磺基-1,8-萘酐 钾盐

Database IDs

• CAS Number: 71501-16-1
• EC Number: 275-547-3
• MDL Number: MFCD00012097
• PubChem SID: 24855811; 162240233
• PubChem CID: 16211743

CALCULATED PROPERTIES

• Acid pKa: -2.3915963
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.78343034
• LogD (pH = 7.4): -0.78343165
• Log P: 1.5929672
• Molar Refractivity: 63.316 cm^3
• Polarizability: 26.138674 Å^3
• Polar Surface Area: 100.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C12H5KO6S

DETAILS

Sigma Aldrich - 261467

Packaging
25 g in glass bottle